Application of double ionization state-specific equation of motion coupled cluster method to organic diradicals.
The state-specific equation of motion coupled cluster method is applied to three systems of diradical character: automerization of cyclobutadiene, singlet-triplet gaps of trimethylmethylene, and Bergman reaction. The aim of the paper is to assess the performance of the method and test numerically the importance of orbital optimization, three-body terms in transformed Hamiltonian, and the choice of cluster equations.
Demel
Ondrej
O
Department of Chemistry, University of Waterloo, Waterloo, Ontario, Canada.
Shamasundar
K R
KR
Kong
Liguo
L
Nooijen
Marcel
M